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ASINEX-ZINC00118530

 MMsINC code: MMs00077820
Type: Neutral
Formula: C17H16N3+
SMILES:   [nH+]1c2c([nH]c1Cc1c3c([nH]c1C)cccc3)cccc2
InChI:   InChI=1/C17H15N3/c1-11-13(12-6-2-3-7-14(12)18-11)10-17-19-15-8-4-5-9-16(15)20-17/h2-9,18H,10H2,1H3,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.336 g/mol  logS: -4.01823  SlogP: 3.36249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138089  Sterimol/B1: 2.21326  Sterimol/B2: 2.60759  Sterimol/B3: 4.70778
  Sterimol/B4: 8.01337  Sterimol/L: 14.2263 
 
 Surface and Volume Properties
  Accessible surface: 513.295  Positive charged surface: 322.288  Negative charged surface: 188.392  Volume: 267
  Hydrophobic surface: 432.108  Hydrophilic surface: 81.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00077821
ASINEX-ZINC00118530